ethyl 1-[(E)-3-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperidine-2-carboxylate

Systemtic Name: ethyl 1-[(E)-3-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperidine-2-carboxylate Openeye Name: ethyl 1-[(E)-3-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperidine-2-carboxylate CAS Name: 1-[(E)-3-(4-mercapto-3-nitrophenyl)-1-oxoprop-2-enyl]-2-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[(E)-3-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-2-carboxylate Traditional Name: 1-[(E)-3-(4-mercapto-3-nitro-phenyl)acryloyl]pipecolinic acid ethyl ester Formula: C17H20N2O5S MolecularWeight: 364.4161

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCCN1C(=O)C=CC2=CC(=C(C=C2)S)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1CCCCN1C(=O)/C=C/C2=CC(=C(C=C2)S)[N+](=O)[O-]

InChI

InChI=1S/C17H20N2O5S/c1-2-24-17(21)13-5-3-4-10-18(13)16(20)9-7-12-6-8-15(25)14(11-12)19(22)23/h6-9,11,13,25H,2-5,10H2,1H3/b9-7+